USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 109 hydrogens (26 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 5 DBU H2 : A 5 DBU N : A 4 ASP C :(H bumps) USER MOD NoAdj-H: A 5 DBU H : A 5 DBU N : A 4 ASP C :(H bumps) USER MOD NoAdj-H: A 12 DBB HB2 : A 12 DBB CB : A 6 CYS SG :(H bumps) USER MOD NoAdj-H: A 12 DBB H : A 12 DBB N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 13 DAL HB1 : A 13 DAL CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DAL H2 : A 13 DAL N : A 12 DBB C :(H bumps) USER MOD NoAdj-H: A 13 DAL H : A 13 DAL N : A 12 DBB C :(H bumps) USER MOD NoAdj-H: A 16 DBB HB3 : A 16 DBB CB : A 20 CYS SG :(H bumps) USER MOD NoAdj-H: A 16 DBB H1 : A 16 DBB N : A 15 GLN C :(H bumps) USER MOD NoAdj-H: A 18 DBU H2 : A 18 DBU N : A 17 GLY C :(H bumps) USER MOD NoAdj-H: A 18 DBU H : A 18 DBU N : A 17 GLY C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.307 6.171 2.052 1.00 0.00 N ATOM 2 CA GLY A 1 3.684 4.964 1.266 1.00 0.00 C ATOM 3 C GLY A 1 5.047 4.458 1.729 1.00 0.00 C ATOM 4 O GLY A 1 6.003 5.228 1.828 1.00 0.00 O ATOM 0 H1 GLY A 1 2.378 6.515 1.736 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.260 5.927 3.062 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.019 6.915 1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.933 4.185 1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.716 5.205 0.203 1.00 0.00 H new ATOM 10 N ARG A 2 5.128 3.161 2.012 1.00 0.00 N ATOM 11 CA ARG A 2 6.380 2.566 2.464 1.00 0.00 C ATOM 12 C ARG A 2 7.454 2.694 1.387 1.00 0.00 C ATOM 13 O ARG A 2 8.600 3.032 1.678 1.00 0.00 O ATOM 14 CB ARG A 2 6.164 1.089 2.797 1.00 0.00 C ATOM 15 CG ARG A 2 5.337 0.970 4.079 1.00 0.00 C ATOM 16 CD ARG A 2 5.096 -0.507 4.397 1.00 0.00 C ATOM 17 NE ARG A 2 4.331 -0.641 5.630 1.00 0.00 N ATOM 18 CZ ARG A 2 3.003 -0.656 5.616 1.00 0.00 C ATOM 19 NH1 ARG A 2 2.361 -0.553 4.485 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 2.339 -0.776 6.734 1.00 0.00 N ATOM 0 H ARG A 2 4.348 2.507 1.937 1.00 0.00 H new ATOM 0 HA ARG A 2 6.712 3.096 3.357 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.652 0.591 1.974 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.125 0.590 2.924 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.859 1.450 4.907 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.385 1.487 3.959 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.559 -0.980 3.575 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.050 -1.025 4.495 1.00 0.00 H new ATOM 0 HE ARG A 2 4.824 -0.725 6.519 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.879 -0.461 3.611 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.341 -0.565 4.475 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.840 -0.858 7.619 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.319 -0.787 6.723 1.00 0.00 H new ATOM 34 N ILE A 3 7.074 2.424 0.142 1.00 0.00 N ATOM 35 CA ILE A 3 8.013 2.514 -0.971 1.00 0.00 C ATOM 36 C ILE A 3 8.162 3.962 -1.429 1.00 0.00 C ATOM 37 O ILE A 3 9.012 4.274 -2.262 1.00 0.00 O ATOM 38 CB ILE A 3 7.522 1.653 -2.136 1.00 0.00 C ATOM 39 CG1 ILE A 3 7.553 0.180 -1.726 1.00 0.00 C ATOM 40 CG2 ILE A 3 8.438 1.865 -3.344 1.00 0.00 C ATOM 41 CD1 ILE A 3 6.669 -0.631 -2.674 1.00 0.00 C ATOM 0 H ILE A 3 6.129 2.143 -0.121 1.00 0.00 H new ATOM 0 HA ILE A 3 8.985 2.151 -0.636 1.00 0.00 H new ATOM 0 HB ILE A 3 6.503 1.937 -2.397 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.576 -0.195 -1.755 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.202 0.069 -0.700 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.091 1.253 -4.176 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.420 2.915 -3.634 1.00 0.00 H new ATOM 0 HG23 ILE A 3 9.457 1.578 -3.083 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.690 -1.681 -2.383 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.645 -0.261 -2.623 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.040 -0.530 -3.694 1.00 0.00 H new ATOM 53 N ASP A 4 7.330 4.842 -0.878 1.00 0.00 N ATOM 54 CA ASP A 4 7.379 6.254 -1.238 1.00 0.00 C ATOM 55 C ASP A 4 8.737 6.848 -0.873 1.00 0.00 C ATOM 56 O ASP A 4 9.320 7.609 -1.646 1.00 0.00 O ATOM 57 CB ASP A 4 6.273 7.017 -0.508 1.00 0.00 C ATOM 58 CG ASP A 4 6.311 8.490 -0.901 1.00 0.00 C ATOM 59 OD1 ASP A 4 7.243 8.877 -1.587 1.00 0.00 O ATOM 60 OD2 ASP A 4 5.406 9.209 -0.513 1.00 0.00 O1- ATOM 0 H ASP A 4 6.619 4.604 -0.186 1.00 0.00 H new ATOM 0 HA ASP A 4 7.231 6.344 -2.314 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.301 6.591 -0.756 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.400 6.916 0.570 1.00 0.00 H new HETATM 65 N DBU A 5 9.236 6.494 0.307 1.00 0.00 N HETATM 66 CA DBU A 5 10.486 6.978 0.748 1.00 0.00 C HETATM 67 CB DBU A 5 10.759 7.909 1.755 1.00 0.00 C HETATM 68 CG DBU A 5 9.714 8.599 2.594 1.00 0.00 C HETATM 69 C DBU A 5 11.607 6.339 -0.042 1.00 0.00 C HETATM 70 O DBU A 5 12.594 6.983 -0.394 1.00 0.00 O HETATM 0 HG3 DBU A 5 9.048 9.171 1.948 1.00 0.00 H new HETATM 0 HG2 DBU A 5 9.137 7.854 3.141 1.00 0.00 H new HETATM 0 HG1 DBU A 5 10.200 9.272 3.300 1.00 0.00 H new HETATM 0 HB DBU A 5 11.804 8.154 1.947 1.00 0.00 H new ATOM 76 N CYS A 6 11.446 5.052 -0.328 1.00 0.00 N ATOM 77 CA CYS A 6 12.449 4.318 -1.089 1.00 0.00 C ATOM 78 C CYS A 6 11.811 3.646 -2.301 1.00 0.00 C ATOM 79 O CYS A 6 11.551 2.444 -2.296 1.00 0.00 O ATOM 80 CB CYS A 6 13.105 3.259 -0.204 1.00 0.00 C ATOM 81 SG CYS A 6 11.840 2.125 0.417 1.00 0.00 S ATOM 0 H CYS A 6 10.636 4.499 -0.047 1.00 0.00 H new ATOM 0 HA CYS A 6 13.206 5.023 -1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 6 13.855 2.709 -0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 6 13.622 3.735 0.629 1.00 0.00 H new ATOM 86 N PRO A 7 11.557 4.403 -3.334 1.00 0.00 N ATOM 87 CA PRO A 7 10.937 3.880 -4.588 1.00 0.00 C ATOM 88 C PRO A 7 11.899 2.991 -5.373 1.00 0.00 C ATOM 89 O PRO A 7 11.985 3.082 -6.598 1.00 0.00 O ATOM 90 CB PRO A 7 10.596 5.145 -5.380 1.00 0.00 C ATOM 91 CG PRO A 7 11.526 6.197 -4.872 1.00 0.00 C ATOM 92 CD PRO A 7 11.832 5.845 -3.418 1.00 0.00 C ATOM 0 HA PRO A 7 10.069 3.253 -4.386 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.730 4.986 -6.450 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.556 5.434 -5.229 1.00 0.00 H new ATOM 0 HG2 PRO A 7 12.440 6.224 -5.465 1.00 0.00 H new ATOM 0 HG3 PRO A 7 11.070 7.184 -4.944 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.868 6.069 -3.163 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.205 6.411 -2.730 1.00 0.00 H new ATOM 100 N ALA A 8 12.618 2.131 -4.658 1.00 0.00 N ATOM 101 CA ALA A 8 13.571 1.230 -5.299 1.00 0.00 C ATOM 102 C ALA A 8 13.134 -0.221 -5.130 1.00 0.00 C ATOM 103 O ALA A 8 13.429 -1.070 -5.970 1.00 0.00 O ATOM 104 CB ALA A 8 14.960 1.421 -4.688 1.00 0.00 C ATOM 0 H ALA A 8 12.560 2.039 -3.644 1.00 0.00 H new ATOM 0 HA ALA A 8 13.606 1.465 -6.363 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.666 0.745 -5.171 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.284 2.451 -4.836 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.921 1.203 -3.621 1.00 0.00 H new ATOM 110 N GLY A 9 12.429 -0.497 -4.037 1.00 0.00 N ATOM 111 CA GLY A 9 11.957 -1.851 -3.768 1.00 0.00 C ATOM 112 C GLY A 9 10.915 -1.852 -2.655 1.00 0.00 C ATOM 113 O GLY A 9 10.852 -0.924 -1.850 1.00 0.00 O ATOM 0 H GLY A 9 12.174 0.192 -3.329 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.527 -2.278 -4.674 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.798 -2.484 -3.485 1.00 0.00 H new ATOM 117 N GLY A 10 10.104 -2.905 -2.613 1.00 0.00 N ATOM 118 CA GLY A 10 9.070 -3.021 -1.590 1.00 0.00 C ATOM 119 C GLY A 10 9.690 -3.147 -0.205 1.00 0.00 C ATOM 120 O GLY A 10 9.109 -2.708 0.789 1.00 0.00 O ATOM 0 H GLY A 10 10.142 -3.684 -3.270 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.419 -2.147 -1.624 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.446 -3.891 -1.794 1.00 0.00 H new ATOM 124 N GLY A 11 10.869 -3.755 -0.141 1.00 0.00 N ATOM 125 CA GLY A 11 11.557 -3.939 1.132 1.00 0.00 C ATOM 126 C GLY A 11 11.729 -2.608 1.854 1.00 0.00 C ATOM 127 O GLY A 11 11.527 -2.517 3.065 1.00 0.00 O ATOM 0 H GLY A 11 11.366 -4.127 -0.950 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.991 -4.627 1.760 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.533 -4.393 0.960 1.00 0.00 H new HETATM 131 N DBB A 12 12.104 -1.578 1.105 1.00 0.00 N HETATM 132 CA DBB A 12 12.298 -0.255 1.687 1.00 0.00 C HETATM 133 C DBB A 12 13.201 -0.343 2.915 1.00 0.00 C HETATM 134 O DBB A 12 13.120 0.488 3.817 1.00 0.00 O HETATM 135 CB DBB A 12 12.917 0.687 0.647 1.00 0.00 C HETATM 136 CG DBB A 12 14.293 1.154 1.129 1.00 0.00 C HETATM 0 HG3 DBB A 12 14.187 1.682 2.077 1.00 0.00 H new HETATM 0 HG2 DBB A 12 14.943 0.290 1.266 1.00 0.00 H new HETATM 0 HG1 DBB A 12 14.730 1.823 0.388 1.00 0.00 H new HETATM 0 HB3 DBB A 12 13.011 0.176 -0.311 1.00 0.00 H new HETATM 0 HA DBB A 12 11.329 0.139 1.994 1.00 0.00 H new HETATM 0 H1 DBB A 12 11.523 -1.690 0.274 1.00 0.00 H new HETATM 143 N DAL A 13 14.076 -1.344 2.928 1.00 0.00 N HETATM 144 CA DAL A 13 14.999 -1.518 4.038 1.00 0.00 C HETATM 145 CB DAL A 13 14.223 -1.566 5.356 1.00 0.00 C HETATM 146 C DAL A 13 15.996 -0.360 4.062 1.00 0.00 C HETATM 147 O DAL A 13 15.606 0.792 3.885 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.673 -0.635 5.488 1.00 0.00 H new HETATM 0 HB2 DAL A 13 13.523 -2.401 5.336 1.00 0.00 H new HETATM 0 HA DAL A 13 15.541 -2.455 3.912 1.00 0.00 H new ATOM 152 N GLU A 14 17.285 -0.657 4.265 1.00 0.00 N ATOM 153 CA GLU A 14 18.303 0.388 4.287 1.00 0.00 C ATOM 154 C GLU A 14 18.345 1.122 2.948 1.00 0.00 C ATOM 155 O GLU A 14 18.904 2.216 2.844 1.00 0.00 O ATOM 156 CB GLU A 14 19.675 -0.221 4.577 1.00 0.00 C ATOM 157 CG GLU A 14 19.710 -0.735 6.017 1.00 0.00 C ATOM 158 CD GLU A 14 19.131 -2.144 6.083 1.00 0.00 C ATOM 159 OE1 GLU A 14 18.641 -2.611 5.069 1.00 0.00 O ATOM 160 OE2 GLU A 14 19.195 -2.740 7.145 1.00 0.00 O1- ATOM 0 H GLU A 14 17.640 -1.601 4.414 1.00 0.00 H new ATOM 0 HA GLU A 14 18.048 1.098 5.074 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.877 -1.037 3.883 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.455 0.525 4.427 1.00 0.00 H new ATOM 0 HG2 GLU A 14 20.736 -0.737 6.386 1.00 0.00 H new ATOM 0 HG3 GLU A 14 19.140 -0.068 6.664 1.00 0.00 H new ATOM 167 N GLN A 15 17.752 0.516 1.925 1.00 0.00 N ATOM 168 CA GLN A 15 17.726 1.121 0.598 1.00 0.00 C ATOM 169 C GLN A 15 17.045 2.485 0.647 1.00 0.00 C ATOM 170 O GLN A 15 16.985 3.196 -0.356 1.00 0.00 O ATOM 171 CB GLN A 15 16.978 0.209 -0.377 1.00 0.00 C ATOM 172 CG GLN A 15 17.789 -1.067 -0.605 1.00 0.00 C ATOM 173 CD GLN A 15 17.031 -2.008 -1.535 1.00 0.00 C ATOM 174 OE1 GLN A 15 15.963 -2.506 -1.180 1.00 0.00 O ATOM 175 NE2 GLN A 15 17.522 -2.280 -2.714 1.00 0.00 N ATOM 0 H GLN A 15 17.285 -0.389 1.988 1.00 0.00 H new ATOM 0 HA GLN A 15 18.753 1.251 0.257 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.994 -0.039 0.022 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.817 0.725 -1.324 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.759 -0.819 -1.037 1.00 0.00 H new ATOM 0 HG3 GLN A 15 17.981 -1.561 0.348 1.00 0.00 H new ATOM 0 HE21 GLN A 15 18.407 -1.866 -3.006 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.020 -2.907 -3.343 1.00 0.00 H new HETATM 184 N DBB A 16 16.531 2.845 1.819 1.00 0.00 N HETATM 185 CA DBB A 16 15.855 4.127 1.986 1.00 0.00 C HETATM 186 C DBB A 16 14.542 3.946 2.742 1.00 0.00 C HETATM 187 O DBB A 16 14.413 3.045 3.570 1.00 0.00 O HETATM 188 CB DBB A 16 16.759 5.098 2.748 1.00 0.00 C HETATM 189 CG DBB A 16 16.625 6.498 2.147 1.00 0.00 C HETATM 0 HG3 DBB A 16 16.921 6.474 1.098 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.590 6.830 2.224 1.00 0.00 H new HETATM 0 HG1 DBB A 16 17.269 7.190 2.690 1.00 0.00 H new HETATM 0 HB2 DBB A 16 17.796 4.765 2.694 1.00 0.00 H new HETATM 0 HA DBB A 16 15.637 4.534 0.999 1.00 0.00 H new HETATM 0 H DBB A 16 16.109 1.994 2.190 1.00 0.00 H new ATOM 196 N GLY A 17 13.575 4.808 2.450 1.00 0.00 N ATOM 197 CA GLY A 17 12.274 4.729 3.105 1.00 0.00 C ATOM 198 C GLY A 17 11.963 3.297 3.526 1.00 0.00 C ATOM 199 O GLY A 17 12.385 2.345 2.875 1.00 0.00 O ATOM 0 H GLY A 17 13.665 5.563 1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.262 5.380 3.979 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.499 5.090 2.429 1.00 0.00 H new HETATM 203 N DBU A 18 11.223 3.154 4.620 1.00 0.00 N HETATM 204 CA DBU A 18 10.875 1.876 5.105 1.00 0.00 C HETATM 205 CB DBU A 18 10.059 0.908 4.512 1.00 0.00 C HETATM 206 CG DBU A 18 9.369 1.063 3.179 1.00 0.00 C HETATM 207 C DBU A 18 11.526 1.626 6.445 1.00 0.00 C HETATM 208 O DBU A 18 10.877 1.658 7.493 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.695 1.919 3.216 1.00 0.00 H new HETATM 0 HG2 DBU A 18 10.114 1.222 2.400 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.799 0.161 2.957 1.00 0.00 H new HETATM 0 HB DBU A 18 9.910 -0.027 5.052 1.00 0.00 H new ATOM 214 N CYS A 19 12.830 1.368 6.414 1.00 0.00 N ATOM 215 CA CYS A 19 13.577 1.107 7.638 1.00 0.00 C ATOM 216 C CYS A 19 14.895 1.871 7.645 1.00 0.00 C ATOM 217 O CYS A 19 15.575 1.937 8.667 1.00 0.00 O ATOM 218 CB CYS A 19 13.855 -0.391 7.771 1.00 0.00 C ATOM 219 SG CYS A 19 15.223 -0.850 6.680 1.00 0.00 S ATOM 0 H CYS A 19 13.387 1.334 5.560 1.00 0.00 H new ATOM 0 HA CYS A 19 12.975 1.444 8.482 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.102 -0.636 8.804 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.963 -0.962 7.513 1.00 0.00 H new ATOM 224 N CYS A 20 15.254 2.445 6.500 1.00 0.00 N ATOM 225 CA CYS A 20 16.496 3.201 6.396 1.00 0.00 C ATOM 226 C CYS A 20 16.385 4.522 7.150 1.00 0.00 C ATOM 227 O CYS A 20 17.218 5.384 6.923 1.00 0.00 O ATOM 228 CB CYS A 20 16.818 3.477 4.925 1.00 0.00 C ATOM 229 SG CYS A 20 16.267 5.146 4.488 1.00 0.00 S ATOM 230 OXT CYS A 20 15.466 4.654 7.941 1.00 0.00 O ATOM 0 H CYS A 20 14.708 2.402 5.640 1.00 0.00 H new ATOM 0 HA CYS A 20 17.297 2.609 6.839 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.890 3.380 4.752 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.324 2.742 4.290 1.00 0.00 H new TER 235 CYS A 20